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Rb2BaIO6

Alexandria ALEX

Alex-ID: agm004965751 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb2BaIO6
Alex-ID
agm004965751
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
424.28
ų
Cell a
6.3712
Å
Cell b
6.3712
Å
Cell c
12.6174
Å
α angle
75.38
°
β angle
75.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2BaIO6
Rb
4.00 · 20.0%
Ba
2.00 · 10.0%
I
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-1.6742
eV/atom
Corrected total energy
-103.7991
eV
Raw total energy
-95.3716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3584
Total magnetisation
2.1476
μB

Additional Information

Prototype ID

ABC2D6_629_spg166

Decomposition

RbBa2IO6 Ba5(IO6)2 RbO4 Rb3IO5

Computed at

2022-07-31 04:03:33.104806

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004965751).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004965751
data_agm004965751
_cell_length_a     6.37122
_cell_length_b     6.37122
_cell_length_c     12.61735
_cell_angle_alpha  75.37577
_cell_angle_beta   75.37577
_cell_angle_gamma  60.00000
_cell_volume       424.28378
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.85719 0.85719 0.42842 1.00000
  Rb2 Rb 0.14281 0.14281 0.57158 1.00000
  Rb3 Rb 0.69800 0.69800 0.90600 1.00000
  Rb4 Rb 0.30200 0.30200 0.09400 1.00000
  Ba1 Ba 0.59429 0.59429 0.21714 1.00000
  Ba2 Ba 0.40571 0.40571 0.78286 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.50000 0.50000 1.00000
  O1 O 0.80907 0.39209 0.40675 1.00000
  O2 O 0.39209 0.80907 0.40675 1.00000
  O3 O 0.39209 0.39209 0.40675 1.00000
  O4 O 0.19093 0.60791 0.59325 1.00000
  O5 O 0.60791 0.19093 0.59325 1.00000
  O6 O 0.60791 0.60791 0.59325 1.00000
  O7 O 0.74583 0.17229 0.90958 1.00000
  O8 O 0.17229 0.74583 0.90958 1.00000
  O9 O 0.17229 0.17229 0.90958 1.00000
  O10 O 0.25417 0.82771 0.09042 1.00000
  O11 O 0.82771 0.25417 0.09042 1.00000
  O12 O 0.82771 0.82771 0.09042 1.00000
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